| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc3nc(cs3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 453.10551 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.20688 |
| Number of basis functions | 515 |
| Zero Point Vibrational Energy | 0.437465 |
| InChI | InChI=1/C22H21N4O3S2/c1-31(28,29)26-12-15-7-3-2-6-14(15)10-20(26)21(27)25-22-24-19(13-30-22)17-11-23-18-9-5-4-8-16(17)18/h2-9,13,20,23H,10-12H2,1H3,(H,24,25,27)/t20-/m0/s1/f/h25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2082.041181 |
| Input SMILES | O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)C)Nc1scc(n1)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 515 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C22H21N4O3S2/c1-31(28,29)26-12-15-7-3-2-6-14(15)10-20(26)21(27)25-22-24-19(13-30-22)17-11-23-18-9-5-4-8-16(17)18/h2-9,13,20,23H,10-12H2,1H3,(H,24,25,27)/t20-/m0/s1 |
| Total Energy | -2082.01638 |
| Entropy | 2.786886D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2082.015436 |
| Standard InChI Key | InChIKey=FWAJMABLTRMFET-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[S]([O])(=O)N1C[C]2[CH][CH][CH][CH][C]2C[C@H]1C(=O)N[C]3[N][C]([CH]S3)[C]4CN[C]5C=CC=C[C]45 |
| SMILES | O=C([C@@H]1C[C]2[CH][CH][CH][CH][C]2CN1[S@@]([O])(=O)C)N[C]1[S][CH][C]([N]1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -2082.098527 |
| Thermal correction to Energy | 0.462266 |
| Thermal correction to Enthalpy | 0.46321 |
| Thermal correction to Gibbs energy | 0.380119 |
