| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc4cc(/C=C/C(=O)NCCCCNc2c1CCCCc1nc3ccccc23)ccc4O |
| Molar mass | 445.23654 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28228 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.579583 |
| InChI | InChI=1/C27H31N3O3/c1-33-25-18-19(12-14-24(25)31)13-15-26(32)28-16-6-7-17-29-27-20-8-2-4-10-22(20)30-23-11-5-3-9-21(23)27/h2,4,8,10,12-15,18,31H,3,5-7,9,11,16-17H2,1H3,(H,28,32)(H,29,30)/b15-13+/f/h28-29H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1427.863989 |
| Input SMILES | COc1cc(/C=C/C(=O)NCCCCNc2c3CCCCc3nc3c2cccc3)ccc1O |
| Number of orbitals | 557 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C27H31N3O3/c1-33-25-18-19(12-14-24(25)31)13-15-26(32)28-16-6-7-17-29-27-20-8-2-4-10-22(20)30-23-11-5-3-9-21(23)27/h2,4,8,10,12-15,18,31H,3,5-7,9,11,16-17H2,1H3,(H,28,32)(H,29,30)/b15-13+ |
| Total Energy | -1427.834815 |
| Entropy | 3.268724D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1427.83387 |
| Standard InChI Key | InChIKey=MBOPPOJUEPKDPT-FYWRMAATSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)\C=C\C(=O)NCCCCNC2=C3CCCC[C]3[N][C]4C=CC=C[C]24 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1O)/C=C/C(=O)NCCCCN[C]1=[C]2[C]([N][C]3[C]1[CH]=[CH][CH]=[CH]3)CCCC2 |
| Gibbs energy | -1427.931327 |
| Thermal correction to Energy | 0.608757 |
| Thermal correction to Enthalpy | 0.609702 |
| Thermal correction to Gibbs energy | 0.512245 |
