| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=N[C@@H](N=C1)CCNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc3cccc(c3)Oc4ccccc4 |
| Molar mass | 448.23487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42161 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.571322 |
| InChI | InChI=1/C25H30N5O3/c1-18-16-28-23(29-18)10-11-26-24(31)15-22-25(32)27-12-13-30(22)17-19-6-5-9-21(14-19)33-20-7-3-2-4-8-20/h2-9,14,16,22-23,30H,10-13,15,17H2,1H3,(H,26,31)(H,27,32)/t22-,23+/m0/s1/f/h26-27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1460.271852 |
| Input SMILES | O=C(C[C@H]1C(=O)NCC[NH+]1Cc1cccc(c1)Oc1ccccc1)NCC[C@@H]1N=CC(=N1)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30N5O3/c1-18-16-28-23(29-18)10-11-26-24(31)15-22-25(32)27-12-13-30(22)17-19-6-5-9-21(14-19)33-20-7-3-2-4-8-20/h2-9,14,16,22-23,30H,10-13,15,17H2,1H3,(H,26,31)(H,27,32)/t22-,23+/m0/s1 |
| Total Energy | -1460.243408 |
| Entropy | 3.250981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1460.242464 |
| Standard InChI Key | InChIKey=NPNUIMRWUMOZDP-XZOQPEGZSA-N |
| Final Isomeric SMILES | CC1=N[C@H](CCN[C]([O])C[C@@H]2[NH](CCNC2=O)C[C]3[CH][CH][CH][C]([CH]3)O[C]4[CH][CH][CH][CH][CH]4)N=C1 |
| SMILES | O=C1NCC[NH]([C@H]1C[C]([NH]CC[C@@H]1N=CC(=N1)C)[O])C[C]1[CH][CH][CH][C]([CH]1)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1460.339392 |
| Thermal correction to Energy | 0.599766 |
| Thermal correction to Enthalpy | 0.60071 |
| Thermal correction to Gibbs energy | 0.503782 |
