| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccn(c1)[C@@H]2Nc3ccc(cc3S2)C(=O)NCCC4=c5cc(ccc5=[NH+]C4)Cl |
| Molar mass | 423.10464 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.56578 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.415881 |
| InChI | InChI=1/C22H20ClN4OS/c23-16-4-6-18-17(12-16)15(13-25-18)7-8-24-21(28)14-3-5-19-20(11-14)29-22(26-19)27-9-1-2-10-27/h1-6,9-12,22,25-26H,7-8,13H2,(H,24,28)/t22-/m0/s1/f/h24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1993.774562 |
| Input SMILES | Clc1ccc2=[NH+]CC(=c2c1)CCNC(=O)c1ccc2c(c1)S[C@@H](N2)n1cccc1 |
| Number of orbitals | 483 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C22H20ClN4OS/c23-16-4-6-18-17(12-16)15(13-25-18)7-8-24-21(28)14-3-5-19-20(11-14)29-22(26-19)27-9-1-2-10-27/h1-6,9-12,22,25-26H,7-8,13H2,(H,24,28)/t22-/m0/s1 |
| Total Energy | -1993.751094 |
| Entropy | 2.771625D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1993.75015 |
| Standard InChI Key | InChIKey=PPWHJJOONLDASU-QFIPXVFZSA-N |
| Final Isomeric SMILES | ClC1=CC2=C(CCNC(=O)[C]3[CH][CH][C]4N[C@H](S[C]4[CH]3)n5cccc5)CN[C]2C=C1 |
| SMILES | Cl[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CCNC(=O)[C]1[CH][CH][C]3[C]([CH]1)S[C@@H](N3)N1C=[CH][CH]=C1)C[NH]2 |
| Gibbs energy | -1993.832786 |
| Thermal correction to Energy | 0.439348 |
| Thermal correction to Enthalpy | 0.440292 |
| Thermal correction to Gibbs energy | 0.357657 |
