| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc(cs1)[C@@H](C)n2cnc3c(c2=O)c4c(s3)C[C@H](CC4)[NH2+]CCc5ccc(cc5)Cl |
| Molar mass | 485.12366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01644 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.506192 |
| InChI | InChI=1/C24H26ClN4OS2/c1-14(20-12-31-15(2)28-20)29-13-27-23-22(24(29)30)19-8-7-18(11-21(19)32-23)26-10-9-16-3-5-17(25)6-4-16/h3-6,12-14,18H,7-11,26H2,1-2H3/t14-,18+/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2470.470603 |
| Input SMILES | Clc1ccc(cc1)CC[NH2+][C@H]1CCc2c(C1)sc1c2c(=O)n(cn1)[C@@H](c1csc(n1)C)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H26ClN4OS2/c1-14(20-12-31-15(2)28-20)29-13-27-23-22(24(29)30)19-8-7-18(11-21(19)32-23)26-10-9-16-3-5-17(25)6-4-16/h3-6,12-14,18H,7-11,26H2,1-2H3/t14-,18+/m1/s1 |
| Total Energy | -2470.442628 |
| Entropy | 3.148046D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2470.441684 |
| Standard InChI Key | InChIKey=KMARDBWRWZZHQA-KDOFPFPSSA-N |
| Final Isomeric SMILES | C[C@@H](N1C=N[C]2SC3=C(CC[C@@H](C3)[NH2]CC[C]4[CH][CH][C](Cl)[CH][CH]4)[C]2C1=O)c5csc(C)n5 |
| SMILES | C[C]1SC=[C]([N]=1)[C@H](N1C=[N][C]2[C]([C]3=C(S2)C[C@H](CC3)[NH2]CC[C]2[CH][CH][C]([CH][CH]2)Cl)C1=O)C |
| Gibbs energy | -2470.535543 |
| Thermal correction to Energy | 0.534167 |
| Thermal correction to Enthalpy | 0.535111 |
| Thermal correction to Gibbs energy | 0.441252 |
