| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])[C@@H]3CCCN3C(=O)c4ccc(cc4)C |
| Molar mass | 451.16781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27602 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.49386 |
| InChI | InChI=1/C23H25N5O3S/c1-3-26-21(20-5-4-14-27(20)22(29)18-10-6-16(2)7-11-18)24-25-23(26)32-15-17-8-12-19(13-9-17)28(30)31/h6-13,20H,3-5,14-15H2,1-2H3/t20-/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1779.272808 |
| Input SMILES | CCn1c(SCc2ccc(cc2)[N+](=O)[O-])nnc1[C@@H]1CCCN1C(=O)c1ccc(cc1)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H25N5O3S/c1-3-26-21(20-5-4-14-27(20)22(29)18-10-6-16(2)7-11-18)24-25-23(26)32-15-17-8-12-19(13-9-17)28(30)31/h6-13,20H,3-5,14-15H2,1-2H3/t20-/m0/s1 |
| Total Energy | -1779.244667 |
| Entropy | 3.207178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1779.243723 |
| Standard InChI Key | InChIKey=DAJKDJXNWRFCDD-FQEVSTJZSA-N |
| Final Isomeric SMILES | CCN1[C]([N][N][C]1[C@@H]2CCCN2C(=O)[C]3[CH][CH][C](C)[CH][CH]3)SC[C]4[CH][CH][C]([CH][CH]4)N([O])[O] |
| SMILES | CC[N]1[C]([N][N][C]1[C@@H]1CCCN1C(=O)[C]1[CH][CH][C]([CH][CH]1)C)SC[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1779.339345 |
| Thermal correction to Energy | 0.522001 |
| Thermal correction to Enthalpy | 0.522945 |
| Thermal correction to Gibbs energy | 0.427324 |
