| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCN(C1)S(=O)(=O)c2ccc(cc2)C(=O)N(CCC[NH+](C)C)c3nc4ccc(cc4s3)OC |
| Molar mass | 531.20997 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92119 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.64098 |
| InChI | InChI=1/C26H35N4O4S2/c1-19-7-5-15-29(18-19)36(32,33)22-11-8-20(9-12-22)25(31)30(16-6-14-28(2)3)26-27-23-13-10-21(34-4)17-24(23)35-26/h8-13,17,19,28H,5-7,14-16,18H2,1-4H3/t19-/m1/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2316.304606 |
| Input SMILES | COc1ccc2c(c1)sc(n2)N(C(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@H](C1)C)CCC[NH+](C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C26H35N4O4S2/c1-19-7-5-15-29(18-19)36(32,33)22-11-8-20(9-12-22)25(31)30(16-6-14-28(2)3)26-27-23-13-10-21(34-4)17-24(23)35-26/h8-13,17,19,28H,5-7,14-16,18H2,1-4H3/t19-/m1/s1 |
| Total Energy | -2316.271236 |
| Entropy | 3.520678D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2316.270292 |
| Standard InChI Key | InChIKey=CAICUSBARVNJPY-LJQANCHMSA-N |
| Final Isomeric SMILES | COc1ccc2nc(sc2c1)N(CCC[NH](C)C)C(=O)c3ccc(cc3)[S](=O)(=O)N4CCC[C@@H](C)C4 |
| SMILES | COc1ccc2c(c1)sc(n2)N(C(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@H](C1)C)CCC[NH](C)C |
| Gibbs energy | -2316.375261 |
| Thermal correction to Energy | 0.67435 |
| Thermal correction to Enthalpy | 0.675294 |
| Thermal correction to Gibbs energy | 0.570325 |
