| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(CCc1ccc(c(c1)OC)OC)C(=O)CCc2c(nc(nn2)c3cccc(c3)OCCC=C)[O-] |
| Molar mass | 491.22945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10677 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.589158 |
| InChI | InChI=1/C27H31N4O5/c1-5-6-16-36-21-9-7-8-20(18-21)26-28-27(33)22(29-30-26)11-13-25(32)31(2)15-14-19-10-12-23(34-3)24(17-19)35-4/h5,7-10,12,17-18H,1,6,11,13-16H2,2-4H3 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1631.991278 |
| Input SMILES | C=CCCOc1cccc(c1)c1nnc(c(n1)[O-])CCC(=O)N(CCc1ccc(c(c1)OC)OC)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H31N4O5/c1-5-6-16-36-21-9-7-8-20(18-21)26-28-27(33)22(29-30-26)11-13-25(32)31(2)15-14-19-10-12-23(34-3)24(17-19)35-4/h5,7-10,12,17-18H,1,6,11,13-16H2,2-4H3 |
| Total Energy | -1631.957594 |
| Entropy | 3.655106D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1631.95665 |
| Standard InChI Key | InChIKey=LOULFELRIUNTIM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)CCN(C)C(=O)CCC2=N[N][C]([N]C2=O)[C]3[CH][CH][CH][C]([CH]3)OCCC=C |
| SMILES | C=CCCO[C]1[CH][CH][CH][C]([CH]1)[C]1[N][N]=C([C]([N]1)=O)CCC(=O)N(CC[C]1[CH][CH][C]([C]([CH]1)OC)OC)C |
| Gibbs energy | -1632.065627 |
| Thermal correction to Energy | 0.622842 |
| Thermal correction to Enthalpy | 0.623786 |
| Thermal correction to Gibbs energy | 0.514809 |
