| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)NC(=O)C[NH+](CCOC)CC(=O)N2C[C@@H](Oc3c2cccc3)C(=O)N |
| Molar mass | 455.22945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59985 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.579396 |
| InChI | InChI=1/C24H31N4O5/c1-16-7-6-8-18(17(16)2)26-22(29)14-27(11-12-32-3)15-23(30)28-13-21(24(25)31)33-20-10-5-4-9-19(20)28/h4-10,21,27H,11-15H2,1-3H3,(H2,25,31)(H,26,29)/t21-/m1/s1/f/h26H,25H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1518.256816 |
| Input SMILES | COCC[NH+](CC(=O)N1C[C@@H](Oc2c1cccc2)C(=O)N)CC(=O)Nc1cccc(c1C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C24H31N4O5/c1-16-7-6-8-18(17(16)2)26-22(29)14-27(11-12-32-3)15-23(30)28-13-21(24(25)31)33-20-10-5-4-9-19(20)28/h4-10,21,27H,11-15H2,1-3H3,(H2,25,31)(H,26,29)/t21-/m1/s1 |
| Total Energy | -1518.226247 |
| Entropy | 3.293443D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1518.225303 |
| Standard InChI Key | InChIKey=UPBWJEDDSRNGDC-OAQYLSRUSA-N |
| Final Isomeric SMILES | COCC[NH](CC(=O)N[C]1[CH][CH][CH][C](C)[C]1C)CC(=O)N2C[C@@H](O[C]3[CH][CH][CH][CH][C]23)C(N)=O |
| SMILES | COCC[NH](C[C]([N]1C[C@@H](O[C]2[C]1[CH][CH][CH][CH]2)[C]([NH2])=O)=O)C[C]([NH][C]1[CH][CH][CH][C]([C]1C)C)=O |
| Gibbs energy | -1518.323497 |
| Thermal correction to Energy | 0.609965 |
| Thermal correction to Enthalpy | 0.610909 |
| Thermal correction to Gibbs energy | 0.512715 |
