| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N[C@@H]1C[C@H](NN1c2ccc(cc2)C(=O)N(C)CCc3c[nH]c4c3cccc4)c5ccccc5 |
| Molar mass | 481.24778 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79875 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.599453 |
| InChI | InChI=1/C29H31N5O2/c1-20(35)31-28-18-27(21-8-4-3-5-9-21)32-34(28)24-14-12-22(13-15-24)29(36)33(2)17-16-23-19-30-26-11-7-6-10-25(23)26/h3-15,19,27-28,30,32H,16-18H2,1-2H3,(H,31,35)/t27-,28-/m0/s1/f/h31H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1537.605929 |
| Input SMILES | CC(=O)N[C@@H]1C[C@H](NN1c1ccc(cc1)C(=O)N(CCc1c[nH]c2c1cccc2)C)c1ccccc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H31N5O2/c1-20(35)31-28-18-27(21-8-4-3-5-9-21)32-34(28)24-14-12-22(13-15-24)29(36)33(2)17-16-23-19-30-26-11-7-6-10-25(23)26/h3-15,19,27-28,30,32H,16-18H2,1-2H3,(H,31,35)/t27-,28-/m0/s1 |
| Total Energy | -1537.575248 |
| Entropy | 3.362401D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1537.574304 |
| Standard InChI Key | InChIKey=MQAKIUNQKDZTQB-NSOVKSMOSA-N |
| Final Isomeric SMILES | CN(CCC1=CN[C]2[CH][CH][CH][CH][C]12)C(=O)[C]3[CH][CH][C]([CH][CH]3)N4N[C@@H](C[C@H]4NC(C)=O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CC(=O)N[C@@H]1C[C@H](N[N@]1[C]1[CH][CH][C]([CH][CH]1)C(=O)N(CC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1537.674554 |
| Thermal correction to Energy | 0.630133 |
| Thermal correction to Enthalpy | 0.631077 |
| Thermal correction to Gibbs energy | 0.530827 |
