| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)N[C@H]1Nc2ccc(cc2S1)C(=O)NCCC3=c4ccccc4=[NH+]C3 |
| Molar mass | 417.10551 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.04932 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.418698 |
| InChI | InChI=1/C19H21N4O3S2/c1-28(25,26)23-19-22-16-7-6-12(10-17(16)27-19)18(24)20-9-8-13-11-21-15-5-3-2-4-14(13)15/h2-7,10,19,21-23H,8-9,11H2,1H3,(H,20,24)/t19-/m1/s1/f/h20H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1968.462758 |
| Input SMILES | O=C(c1ccc2c(c1)S[C@H](N2)NS(=O)(=O)C)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 470 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C19H21N4O3S2/c1-28(25,26)23-19-22-16-7-6-12(10-17(16)27-19)18(24)20-9-8-13-11-21-15-5-3-2-4-14(13)15/h2-7,10,19,21-23H,8-9,11H2,1H3,(H,20,24)/t19-/m1/s1 |
| Total Energy | -1968.438783 |
| Entropy | 2.777897D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1968.437839 |
| Standard InChI Key | InChIKey=LWSPANHQYQTMTH-LJQANCHMSA-N |
| Final Isomeric SMILES | C[S]([O])(=O)N[C@H]1N[C]2[CH][CH][C]([CH][C]2S1)C(=O)NCCC3=C4C=CC=C[C]4NC3 |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)S[C@H](N2)N[S@]([O])(=O)C)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1968.520662 |
| Thermal correction to Energy | 0.442672 |
| Thermal correction to Enthalpy | 0.443616 |
| Thermal correction to Gibbs energy | 0.360793 |
