| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@]1(Cc2ccccc2-c3c1c(=O)n(c(n3)N/N=C/c4ccc(c(c4)OC)O)CC)C |
| Molar mass | 432.21614 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1631 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.533619 |
| InChI | InChI=1/C25H28N4O3/c1-5-25(3)14-17-9-7-8-10-18(17)22-21(25)23(31)29(6-2)24(27-22)28-26-15-16-11-12-19(30)20(13-16)32-4/h7-13,15,30H,5-6,14H2,1-4H3,(H,27,28)/b26-15+/t25-/m1/s1/f/h28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1404.844757 |
| Input SMILES | CC[C@]1(C)Cc2ccccc2-c2c1c(=O)n(c(n2)N/N=C/c1ccc(c(c1)OC)O)CC |
| Number of orbitals | 536 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H28N4O3/c1-5-25(3)14-17-9-7-8-10-18(17)22-21(25)23(31)29(6-2)24(27-22)28-26-15-16-11-12-19(30)20(13-16)32-4/h7-13,15,30H,5-6,14H2,1-4H3,(H,27,28)/b26-15+/t25-/m1/s1 |
| Total Energy | -1404.816803 |
| Entropy | 2.993460D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1404.815859 |
| Standard InChI Key | InChIKey=PNSIBZMXSCYZAR-OTUOEDBFSA-N |
| Final Isomeric SMILES | CCN1[C]([N][C]2[C]3[CH][CH][CH][CH][C]3C[C@@](C)(CC)[C]2C1=O)N\N=C\[C]4[CH][CH][C](O)[C]([CH]4)OC |
| SMILES | CCN1[C]([N][C]2[C]([C]1=O)[C@](C)(CC)C[C]1[C]2[CH][CH][CH][CH]1)N/N=C/[C]1[CH][CH][C]([C]([CH]1)OC)O |
| Gibbs energy | -1404.905109 |
| Thermal correction to Energy | 0.561573 |
| Thermal correction to Enthalpy | 0.562518 |
| Thermal correction to Gibbs energy | 0.473267 |
