| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2c(nc(s2)C)C)c3ccccc3[N+](=O)[O-] |
| Molar mass | 458.16239 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.8224 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.502779 |
| InChI | InChI=1/C22H26N4O5S/c1-5-24(6-2)11-12-25-18(15-9-7-8-10-16(15)26(30)31)17(20(28)22(25)29)19(27)21-13(3)23-14(4)32-21/h7-10,18,24H,5-6,11-12H2,1-4H3/t18-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1837.179293 |
| Input SMILES | CC[NH+](CCN1C(=O)C(=C([C@H]1c1ccccc1[N+](=O)[O-])C(=O)c1sc(nc1C)C)[O-])CC |
| Number of orbitals | 536 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H26N4O5S/c1-5-24(6-2)11-12-25-18(15-9-7-8-10-16(15)26(30)31)17(20(28)22(25)29)19(27)21-13(3)23-14(4)32-21/h7-10,18,24H,5-6,11-12H2,1-4H3/t18-/m1/s1 |
| Total Energy | -1837.149474 |
| Entropy | 3.151065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1837.14853 |
| Standard InChI Key | InChIKey=VTQCWKPLOBVDLW-GOSISDBHSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C]([O])C(=O)[C]([C@H]1[C]2[CH][CH][CH][CH][C]2N([O])[O])C(=O)c3sc(C)nc3C |
| SMILES | CC[NH](CCN1[C]([O])[C]([C]([C](=O)C2=[C]([N]=C(S2)C)C)[C@H]1[C]1[CH][CH][CH][CH][C]1[N]([O])[O])=O)CC |
| Gibbs energy | -1837.242479 |
| Thermal correction to Energy | 0.532598 |
| Thermal correction to Enthalpy | 0.533542 |
| Thermal correction to Gibbs energy | 0.439594 |
