| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)NC(=O)[C@@H]2CCCC=C2)NC(=O)OCC3CCN(CC3)c4cc[nH+]cc4 |
| Molar mass | 435.23962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.77887 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.580035 |
| InChI | InChI=1/C25H31N4O3/c30-24(20-6-2-1-3-7-20)27-22-8-4-5-9-23(22)28-25(31)32-18-19-12-16-29(17-13-19)21-10-14-26-15-11-21/h2,4-6,8-11,14-15,19-20,26H,1,3,7,12-13,16-18H2,(H,27,30)(H,28,31)/t20-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1406.430153 |
| Input SMILES | O=C(Nc1ccccc1NC(=O)[C@@H]1CCCC=C1)OCC1CCN(CC1)c1cc[nH+]cc1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H31N4O3/c30-24(20-6-2-1-3-7-20)27-22-8-4-5-9-23(22)28-25(31)32-18-19-12-16-29(17-13-19)21-10-14-26-15-11-21/h2,4-6,8-11,14-15,19-20,26H,1,3,7,12-13,16-18H2,(H,27,30)(H,28,31)/t20-/m0/s1 |
| Total Energy | -1406.40311 |
| Entropy | 3.099883D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1406.402166 |
| Standard InChI Key | InChIKey=CBXIECHOEBNWOG-FQEVSTJZSA-N |
| Final Isomeric SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1NC(=O)[C@@H]2CCCC=C2)OCC3CCN(CC3)[C]4C=CNC=C4 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1NC(=O)[C@@H]1CCCC=C1)OC[C@@H]1CC[N@]([C]2[CH]=CNC=[CH]2)CC1 |
| Gibbs energy | -1406.494589 |
| Thermal correction to Energy | 0.607078 |
| Thermal correction to Enthalpy | 0.608022 |
| Thermal correction to Gibbs energy | 0.515599 |
