| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(=O)c2ccccc2c(n1)C(=O)NCC[NH+]3Cc4ccccc4O[C@@H](C3)c5ccsc5 |
| Molar mass | 461.16474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59195 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.507711 |
| InChI | InChI=1/C25H25N4O3S/c1-28-25(31)20-8-4-3-7-19(20)23(27-28)24(30)26-11-12-29-14-17-6-2-5-9-21(17)32-22(15-29)18-10-13-33-16-18/h2-10,13,16,22,29H,11-12,14-15H2,1H3,(H,26,30)/t22-/m0/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1800.449475 |
| Input SMILES | O=C(c1nn(C)c(=O)c2c1cccc2)NCC[NH+]1C[C@H](Oc2c(C1)cccc2)c1ccsc1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H25N4O3S/c1-28-25(31)20-8-4-3-7-19(20)23(27-28)24(30)26-11-12-29-14-17-6-2-5-9-21(17)32-22(15-29)18-10-13-33-16-18/h2-10,13,16,22,29H,11-12,14-15H2,1H3,(H,26,30)/t22-/m0/s1 |
| Total Energy | -1800.422922 |
| Entropy | 3.000771D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.421978 |
| Standard InChI Key | InChIKey=UVOOSQDLTZHULP-QFIPXVFZSA-N |
| Final Isomeric SMILES | CN1[N][C]([C]2[CH][CH][CH][CH][C]2C1=O)C(=O)NCC[NH]3C[C]4[CH][CH][CH][CH][C]4O[C@@H](C3)c5cscc5 |
| SMILES | C[N]1[N][C](C(=O)NCC[NH]2C[C@H](O[C]3[C]([CH][CH][CH][CH]3)C2)[C]2=[CH][S][CH]=[CH]2)[C]2[C]([CH][CH][CH][CH]2)C1=O |
| Gibbs energy | -1800.511446 |
| Thermal correction to Energy | 0.534265 |
| Thermal correction to Enthalpy | 0.535209 |
| Thermal correction to Gibbs energy | 0.44574 |
