| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+][C@H](C=c2c1)C(=O)NCCCCCC(=O)N[C@H]3Nc4ccccc4S3 |
| Molar mass | 409.16982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.15788 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.478832 |
| InChI | InChI=1/C22H25N4O2S/c27-20(26-22-25-17-10-5-6-11-19(17)29-22)12-2-1-7-13-23-21(28)18-14-15-8-3-4-9-16(15)24-18/h3-6,8-11,14,18,22,24-25H,1-2,7,12-13H2,(H,23,28)(H,26,27)/t18-,22-/m1/s1/f/h23,26H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1612.033702 |
| Input SMILES | O=C(N[C@H]1Nc2c(S1)cccc2)CCCCCNC(=O)[C@H]1C=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C22H25N4O2S/c27-20(26-22-25-17-10-5-6-11-19(17)29-22)12-2-1-7-13-23-21(28)18-14-15-8-3-4-9-16(15)24-18/h3-6,8-11,14,18,22,24-25H,1-2,7,12-13H2,(H,23,28)(H,26,27)/t18-,22-/m1/s1 |
| Total Energy | -1612.007921 |
| Entropy | 3.098407D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1612.006977 |
| Standard InChI Key | InChIKey=GWCHQKFPIKELEG-XMSQKQJNSA-N |
| Final Isomeric SMILES | O=C(CCCCCNC(=O)[C@@H]1N[C]2C=CC=CC2=C1)N[C@H]3N[C]4[CH][CH][CH][CH][C]4S3 |
| SMILES | O=C(N[C@H]1N[C]2[C]([CH][CH][CH][CH]2)S1)CCCCCNC(=O)[C@@H]1[NH][C]2[C](=C1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1612.099356 |
| Thermal correction to Energy | 0.504614 |
| Thermal correction to Enthalpy | 0.505558 |
| Thermal correction to Gibbs energy | 0.413179 |
