| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H]1CC=C(C(=O)N1Cc2ccc(cc2)c3ccccc3c4[n-]nnn4)CN(C)S(=O)(=O)C |
| Molar mass | 507.21784 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.31112 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.590064 |
| InChI | InChI=1/C26H31N6O3S/c1-4-5-8-22-16-15-21(18-31(2)36(3,34)35)26(33)32(22)17-19-11-13-20(14-12-19)23-9-6-7-10-24(23)25-27-29-30-28-25/h6-7,9-15,22H,4-5,8,16-18H2,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1950.746905 |
| Input SMILES | CCCC[C@H]1CC=C(C(=O)N1Cc1ccc(cc1)c1ccccc1c1[n-]nnn1)CN(S(=O)(=O)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H31N6O3S/c1-4-5-8-22-16-15-21(18-31(2)36(3,34)35)26(33)32(22)17-19-11-13-20(14-12-19)23-9-6-7-10-24(23)25-27-29-30-28-25/h6-7,9-15,22H,4-5,8,16-18H2,1-3H3/t22-/m0/s1 |
| Total Energy | -1950.714702 |
| Entropy | 3.457421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1950.713758 |
| Standard InChI Key | InChIKey=YRSDYINMFZXPPM-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCCC[C@H]1CC=C(CN(C)[S](C)([O])=O)C(=O)N1C[C]2[CH][CH][C]([CH][CH]2)[C]3[CH][CH][CH][CH][C]3[C]4[N][N][N][N]4 |
| SMILES | CCCC[C@H]1CC=C(C(=O)N1C[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][CH][C]1[C]1[N][N][N][N]1)CN([S@]([O])(=O)C)C |
| Gibbs energy | -1950.816841 |
| Thermal correction to Energy | 0.622268 |
| Thermal correction to Enthalpy | 0.623212 |
| Thermal correction to Gibbs energy | 0.520128 |
