| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2c3ccccc3[C@]4(S2)N(N=C(S4)C(=O)C)c5cccc(c5)[N+](=O)[O-] |
| Molar mass | 461.08679 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15113 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.413541 |
| InChI | InChI=1/C24H19N3O3S2/c1-15-10-12-17(13-11-15)22-20-8-3-4-9-21(20)24(31-22)26(25-23(32-24)16(2)28)18-6-5-7-19(14-18)27(29)30/h3-14,22H,1-2H3/t22-,24+/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2102.297665 |
| Input SMILES | Cc1ccc(cc1)[C@@H]1S[C@]2(c3c1cccc3)SC(=NN2c1cccc(c1)[N+](=O)[O-])C(=O)C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C24H19N3O3S2/c1-15-10-12-17(13-11-15)22-20-8-3-4-9-21(20)24(31-22)26(25-23(32-24)16(2)28)18-6-5-7-19(14-18)27(29)30/h3-14,22H,1-2H3/t22-,24+/m0/s1 |
| Total Energy | -2102.271197 |
| Entropy | 2.983834D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2102.270253 |
| Standard InChI Key | InChIKey=YLQTZAWYFMAYJJ-LADGPHEKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2S[C@@]3(SC(=NN3[C]4[CH][CH][CH][C]([CH]4)N([O])[O])C(C)=O)[C]5[CH][CH][CH][CH][C]25 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]1S[C@]2([C]3[C]1[CH][CH][CH][CH]3)SC(=NN2[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C(=O)C |
| Gibbs energy | -2102.359216 |
| Thermal correction to Energy | 0.440009 |
| Thermal correction to Enthalpy | 0.440953 |
| Thermal correction to Gibbs energy | 0.351991 |
