| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C2=C(N=NC2=N[C@@H](N1c3ccc(cc3)CC)SCC(=O)NCCc4ccc(c(c4)OC)OC)C |
| Molar mass | 506.21001 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.01287 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.575956 |
| InChI | InChI=1/C26H30N6O3S/c1-5-17-6-9-19(10-7-17)32-24(27)23-16(2)30-31-25(23)29-26(32)36-15-22(33)28-13-12-18-8-11-20(34-3)21(14-18)35-4/h6-11,14,26-27H,5,12-13,15H2,1-4H3,(H,28,33)/t26-/m0/s1/f/h28H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1950.154079 |
| Input SMILES | CCc1ccc(cc1)N1[C@@H](SCC(=O)NCCc2ccc(c(c2)OC)OC)N=C2C(=C(C)N=N2)/C/1=N |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H30N6O3S/c1-5-17-6-9-19(10-7-17)32-24(27)23-16(2)30-31-25(23)29-26(32)36-15-22(33)28-13-12-18-8-11-20(34-3)21(14-18)35-4/h6-11,14,26-27H,5,12-13,15H2,1-4H3,(H,28,33)/t26-/m0/s1 |
| Total Energy | -1950.120318 |
| Entropy | 3.678819D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1950.119374 |
| Standard InChI Key | InChIKey=WRLRFLOIOZNGFH-SANMLTNESA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N2[C@@H](SCC(=O)NCC[C]3[CH][CH][C](OC)[C]([CH]3)OC)N=C4N=NC(=C4C2=N)C |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N1[C@@H](SCC(=O)NCC[C]2[CH][CH][C]([C]([CH]2)OC)OC)N=C2C(=C(C)N=N2)C1=N |
| Gibbs energy | -1950.229058 |
| Thermal correction to Energy | 0.609717 |
| Thermal correction to Enthalpy | 0.610661 |
| Thermal correction to Gibbs energy | 0.500977 |
