| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN1C(=O)C(=C(C1=O)N2CCCCC2)c3c(nn(c3[O-])Cc4ccccc4)c5ccccc5 |
| Molar mass | 483.23962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.69016 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.596174 |
| InChI | InChI=1/C29H31N4O3/c1-20(2)18-32-27(34)24(26(29(32)36)31-16-10-5-11-17-31)23-25(22-14-8-4-9-15-22)30-33(28(23)35)19-21-12-6-3-7-13-21/h3-4,6-9,12-15,20H,5,10-11,16-19H2,1-2H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1558.082899 |
| Input SMILES | CC(CN1C(=O)C(=C(C1=O)c1c(nn(c1[O-])Cc1ccccc1)c1ccccc1)N1CCCCC1)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H31N4O3/c1-20(2)18-32-27(34)24(26(29(32)36)31-16-10-5-11-17-31)23-25(22-14-8-4-9-15-22)30-33(28(23)35)19-21-12-6-3-7-13-21/h3-4,6-9,12-15,20H,5,10-11,16-19H2,1-2H3 |
| Total Energy | -1558.052436 |
| Entropy | 3.277847D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1558.051492 |
| Standard InChI Key | InChIKey=IENXUANDYKKWTA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN1C(=O)C(=C(N2CCCCC2)C1=O)[C]3[C]([O])N(C[C]4[CH][CH][CH][CH][CH]4)[N][C]3[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CC(CN1C(=O)C(=C(C1=O)[C]1[C]([O])N([N][C]1[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1)N1CCCCC1)C |
| Gibbs energy | -1558.149221 |
| Thermal correction to Energy | 0.626637 |
| Thermal correction to Enthalpy | 0.627581 |
| Thermal correction to Gibbs energy | 0.529851 |
