| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)[C@@H]2C(=C(C(=O)N2c3nnc(s3)SCC)[O-])C(=O)c4ccc(cc4)OC |
| Molar mass | 523.14737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.80881 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.531899 |
| InChI | InChI=1/C26H27N4O4S2/c1-5-29(6-2)18-12-8-16(9-13-18)21-20(22(31)17-10-14-19(34-4)15-11-17)23(32)24(33)30(21)25-27-28-26(36-25)35-7-3/h8-15,21H,5-7H2,1-4H3/t21-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2312.017262 |
| Input SMILES | CCSc1nnc(s1)N1C(=O)C(=C([C@H]1c1ccc(cc1)N(CC)CC)C(=O)c1ccc(cc1)OC)[O-] |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H27N4O4S2/c1-5-29(6-2)18-12-8-16(9-13-18)21-20(22(31)17-10-14-19(34-4)15-11-17)23(32)24(33)30(21)25-27-28-26(36-25)35-7-3/h8-15,21H,5-7H2,1-4H3/t21-/m1/s1 |
| Total Energy | -2311.983898 |
| Entropy | 3.538320D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2311.982954 |
| Standard InChI Key | InChIKey=XMNPZXJNHKDUQO-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCSC1=N[N][C](S1)N2[C@H]([C]3[CH][CH][C]([CH][CH]3)N(CC)CC)[C](C(=O)[C]4[CH][CH][C]([CH][CH]4)OC)C(=O)C2=O |
| SMILES | CCSC1=N[N][C](S1)N1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)OC)[C@H]1[C]1[CH][CH][C]([CH][CH]1)N(CC)CC)=O |
| Gibbs energy | -2312.088449 |
| Thermal correction to Energy | 0.565263 |
| Thermal correction to Enthalpy | 0.566207 |
| Thermal correction to Gibbs energy | 0.460712 |
