| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)n1c(nnn1)[C@@H](c2cc3cc(ccc3[nH]c2=O)OC)[NH+](Cc4ccco4)Cc5cccs5 |
| Molar mass | 505.20219 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60255 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.570916 |
| InChI | InChI=1/C26H35N6O3S/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5-14,23-25,27-31,33H,15-16H2,1-4H3/t23-,24+,25-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1949.391323 |
| Input SMILES | COc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cccs1)Cc1ccco1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H35N6O3S/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5-14,23-25,27-31,33H,15-16H2,1-4H3/t23-,24+,25-/m1/s1 |
| Total Energy | -1949.360802 |
| Entropy | 3.238236D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1949.359858 |
| Standard InChI Key | InChIKey=BYEHYVAMDCCHJB-DSNGMDLFSA-N |
| Final Isomeric SMILES | COc1ccc2N[C@H](O)C(=Cc2c1)[C@H]([C@H]3NNNN3C(C)(C)C)[NH](Cc4occc4)Cc5sccc5 |
| SMILES | COc1ccc2c(c1)C=C([C@H](N2)O)[C@H]([C@H]1NNNN1C(C)(C)C)[NH](Cc1cccs1)Cc1ccco1 |
| Gibbs energy | -1949.456406 |
| Thermal correction to Energy | 0.601438 |
| Thermal correction to Enthalpy | 0.602382 |
| Thermal correction to Gibbs energy | 0.505833 |
