| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCc2c(sc(c2C(=O)N)NC(=S)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-])C1 |
| Molar mass | 484.08751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.89043 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.434312 |
| InChI | InChI=1/C22H20N4O5S2/c1-11-5-6-14-17(9-11)33-21(18(14)19(23)27)25-22(32)24-20(28)16-8-7-15(31-16)12-3-2-4-13(10-12)26(29)30/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,23,27)(H2,24,25,28,32)/t11-/m1/s1/f/h24-25H,23H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2231.34239 |
| Input SMILES | C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=S)NC(=O)c1ccc(o1)c1cccc(c1)[N+](=O)[O-] |
| Number of orbitals | 543 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H20N4O5S2/c1-11-5-6-14-17(9-11)33-21(18(14)19(23)27)25-22(32)24-20(28)16-8-7-15(31-16)12-3-2-4-13(10-12)26(29)30/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,23,27)(H2,24,25,28,32)/t11-/m1/s1 |
| Total Energy | -2231.314261 |
| Entropy | 3.107664D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2231.313316 |
| Standard InChI Key | InChIKey=VCIXTARTAYTYPN-LLVKDONJSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC2=C(C1)S[C](NC(=S)NC(=O)c3oc(cc3)[C]4[CH][CH][CH][C]([CH]4)N([O])[O])[C]2C(N)=O |
| SMILES | C[C@@H]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -2231.405971 |
| Thermal correction to Energy | 0.462442 |
| Thermal correction to Enthalpy | 0.463386 |
| Thermal correction to Gibbs energy | 0.370731 |
