| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CNS(=O)(=O)Cc1ccccc1C[NH2+][C@H](c2ccccc2)C(=O)C3=c4ccccc4=[NH+]C3 |
| Molar mass | 449.17731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.83872 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.524612 |
| InChI | InChI=1/C25H27N3O3S/c1-26-32(30,31)17-20-12-6-5-11-19(20)15-28-24(18-9-3-2-4-10-18)25(29)22-16-27-23-14-8-7-13-21(22)23/h2-14,24,26-27H,15-17,28H2,1H3/t24-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1746.793986 |
| Input SMILES | CNS(=O)(=O)Cc1ccccc1C[NH2+][C@@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H27N3O3S/c1-26-32(30,31)17-20-12-6-5-11-19(20)15-28-24(18-9-3-2-4-10-18)25(29)22-16-27-23-14-8-7-13-21(22)23/h2-14,24,26-27H,15-17,28H2,1H3/t24-/m1/s1 |
| Total Energy | -1746.766825 |
| Entropy | 3.010029D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1746.76588 |
| Standard InChI Key | InChIKey=BHNWNWLJOWQZPH-XMMPIXPASA-N |
| Final Isomeric SMILES | CN[S]([O])([O])C[C]1[CH][CH][CH][CH][C]1C[NH2][C@H]([C]2[CH][CH][CH][CH][CH]2)C(=O)C3=C4C=CC=C[C]4NC3 |
| SMILES | CN[S]([O])([O])C[C]1[CH][CH][CH][CH][C]1C[NH2][C@@H](C(=O)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1746.855624 |
| Thermal correction to Energy | 0.551773 |
| Thermal correction to Enthalpy | 0.552717 |
| Thermal correction to Gibbs energy | 0.462974 |
