| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cnnc1Sc2ccc(cc2[N+](=O)[O-])C(=O)NCc3ccccc3CN4CCCC4=O |
| Molar mass | 466.14233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.37807 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.46308 |
| InChI | InChI=1/C25H23ClN4O3/c1-31-20-12-15(8-11-19(20)32-17-4-2-3-5-17)21-18(13-27)24(28)33-25-22(21)23(29-30-25)14-6-9-16(26)10-7-14/h6-12,17,21-22H,2-5,28H2,1H3/t21-,22-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1868.985512 |
| Input SMILES | O=C1CCCN1Cc1ccccc1CNC(=O)c1ccc(c(c1)[N+](=O)[O-])Sc1nncn1C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H23ClN4O3/c1-31-20-12-15(8-11-19(20)32-17-4-2-3-5-17)21-18(13-27)24(28)33-25-22(21)23(29-30-25)14-6-9-16(26)10-7-14/h6-12,17,21-22H,2-5,28H2,1H3/t21-,22-/m0/s1 |
| Total Energy | -1868.957195 |
| Entropy | 3.226128D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1868.956251 |
| Standard InChI Key | InChIKey=FCIJZMXWDGSXMI-VXKWHMMOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC2CCCC2)[C@@H]3[C@@H]4C(=NN=C4[C]5[CH][CH][C](Cl)[CH][CH]5)OC(=C3C#N)N |
| SMILES | O=C1CCCN1C[C]1[CH][CH][CH][CH][C]1CNC(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])S[C]1[N][N]=[CH][N]1C |
| Gibbs energy | -1869.052438 |
| Thermal correction to Energy | 0.491397 |
| Thermal correction to Enthalpy | 0.492341 |
| Thermal correction to Gibbs energy | 0.396155 |
