| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc2c(cc1C[NH2+][C@@H](C)c3[nH]c(=O)c4c(csc4n3)c5cccs5)O[C@@H](C2)C |
| Molar mass | 468.14156 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96201 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.506085 |
| InChI | InChI=1/C24H26N3O3S2/c1-4-29-18-9-15-8-13(2)30-19(15)10-16(18)11-25-14(3)22-26-23(28)21-17(12-32-24(21)27-22)20-6-5-7-31-20/h5-7,9-10,12-14H,4,8,11,25H2,1-3H3,(H,26,27,28)/t13-,14+/m1/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2106.239204 |
| Input SMILES | CCOc1cc2C[C@H](Oc2cc1C[NH2+][C@H](c1nc2scc(c2c(=O)[nH]1)c1cccs1)C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H26N3O3S2/c1-4-29-18-9-15-8-13(2)30-19(15)10-16(18)11-25-14(3)22-26-23(28)21-17(12-32-24(21)27-22)20-6-5-7-31-20/h5-7,9-10,12-14H,4,8,11,25H2,1-3H3,(H,26,27,28)/t13-,14+/m1/s1 |
| Total Energy | -2106.211165 |
| Entropy | 3.113802D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2106.210221 |
| Standard InChI Key | InChIKey=QIDZXOZFQUADGZ-KGLIPLIRSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]2C[C@@H](C)O[C]2[CH][C]1C[NH2][C@@H](C)C3=N[C]4SC=C([C]4C(=O)N3)c5sccc5 |
| SMILES | CCO[C]1[CH][C]2[C]([CH][C]1C[NH2][C@H](C1=N[C]3[C]([C](=CS3)C3=[CH][CH]=[CH]S3)C(=O)N1)C)O[C@@H](C2)C |
| Gibbs energy | -2106.303059 |
| Thermal correction to Energy | 0.534125 |
| Thermal correction to Enthalpy | 0.535069 |
| Thermal correction to Gibbs energy | 0.442231 |
