| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@@H]2[C@@H]3C(=c4ccccc4=[NH+]3)CCN2C(=O)Nc5ccsc5C(=O)OC |
| Molar mass | 462.14875 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.7775 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.491851 |
| InChI | InChI=1/C25H24N3O4S/c1-31-16-9-7-15(8-10-16)22-21-18(17-5-3-4-6-19(17)26-21)11-13-28(22)25(30)27-20-12-14-33-23(20)24(29)32-2/h3-10,12,14,21-22,26H,11,13H2,1-2H3,(H,27,30)/t21-,22+/m0/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1820.321386 |
| Input SMILES | COc1ccc(cc1)[C@H]1N(CCC2=c3c(=[NH+][C@H]12)cccc3)C(=O)Nc1ccsc1C(=O)OC |
| Number of orbitals | 547 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H24N3O4S/c1-31-16-9-7-15(8-10-16)22-21-18(17-5-3-4-6-19(17)26-21)11-13-28(22)25(30)27-20-12-14-33-23(20)24(29)32-2/h3-10,12,14,21-22,26H,11,13H2,1-2H3,(H,27,30)/t21-,22+/m0/s1 |
| Total Energy | -1820.29433 |
| Entropy | 2.981586D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1820.293385 |
| Standard InChI Key | InChIKey=VKJYSCVQNVTCTP-FCHUYYIVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C@H]3N[C]4C=CC=CC4=C3CCN2C(=O)N[C]5C=CS[C]5C(=O)OC |
| SMILES | COC(=O)[C]1[C]([CH]=[CH]S1)NC(=O)N1CCC2=[C]3[C]([NH][C@@H]2[C@H]1[C]1[CH][CH][C]([CH][CH]1)OC)[CH]=[CH][CH]=[CH]3 |
| Gibbs energy | -1820.382281 |
| Thermal correction to Energy | 0.518908 |
| Thermal correction to Enthalpy | 0.519852 |
| Thermal correction to Gibbs energy | 0.430956 |
