| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C(=C(N=N1)C)CCC2=[NH+]C3=c4ccccc4=[NH+][C@H](N3N2)SCC(=O)N[C@@H]5C=C(N=N5)C |
| Molar mass | 465.20593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.68335 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.524647 |
| InChI | InChI=1/C22H27N9OS/c1-12-10-19(29-26-12)24-20(32)11-33-22-23-17-7-5-4-6-16(17)21-25-18(30-31(21)22)9-8-15-13(2)27-28-14(15)3/h4-7,10,13,19,22-23,25,30H,8-9,11H2,1-3H3,(H,24,32)/t13-,19+,22-/m1/s1/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1810.076156 |
| Input SMILES | O=C(N[C@H]1N=NC(=C1)C)CS[C@@H]1[NH+]=c2ccccc2=C2N1NC(=[NH+]2)CCC1=C(C)N=N[C@@H]1C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C22H27N9OS/c1-12-10-19(29-26-12)24-20(32)11-33-22-23-17-7-5-4-6-16(17)21-25-18(30-31(21)22)9-8-15-13(2)27-28-14(15)3/h4-7,10,13,19,22-23,25,30H,8-9,11H2,1-3H3,(H,24,32)/t13-,19+,22-/m1/s1 |
| Total Energy | -1810.047192 |
| Entropy | 3.194365D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1810.046247 |
| Standard InChI Key | InChIKey=YBESGEWQYVYVLC-OEVHLYDDSA-N |
| Final Isomeric SMILES | C[C@H]1N=NC(=C1CC[C]2N[C]3[C]4[CH][CH][CH][CH][C]4N[C@@H](SC[C]([O])N[C@@H]5C=C(C)N=N5)N3N2)C |
| SMILES | CC1=C[C@H](N=N1)[NH][C]([O])CS[C@@H]1N[C]2[CH][CH][CH][CH][C]2[C]2[N@]1[NH][C](N2)CCC1=C(C)N=N[C@@H]1C |
| Gibbs energy | -1810.141487 |
| Thermal correction to Energy | 0.553612 |
| Thermal correction to Enthalpy | 0.554556 |
| Thermal correction to Gibbs energy | 0.459317 |
