| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C3=CC[NH+](CC3)CCCCC[C@@]45CCCc6c4c(ccc6)NC5=O |
| Molar mass | 441.27801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.95951 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.639689 |
| InChI | InChI=1/C29H35N3O/c33-28-29(16-7-9-22-8-6-12-26(31-28)27(22)29)15-4-1-5-17-32-18-13-21(14-19-32)24-20-30-25-11-3-2-10-23(24)25/h2-3,6,8,10-13,30,32H,1,4-5,7,9,14-20H2,(H,31,33)/t29-/m1/s1/f/h31H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1355.656809 |
| Input SMILES | O=C1Nc2c3[C@@]1(CCCCC[NH+]1CCC(=CC1)C1=c4ccccc4=[NH+]C1)CCCc3ccc2 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C29H35N3O/c33-28-29(16-7-9-22-8-6-12-26(31-28)27(22)29)15-4-1-5-17-32-18-13-21(14-19-32)24-20-30-25-11-3-2-10-23(24)25/h2-3,6,8,10-13,30,32H,1,4-5,7,9,14-20H2,(H,31,33)/t29-/m1/s1 |
| Total Energy | -1355.629641 |
| Entropy | 3.019219D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1355.628697 |
| Standard InChI Key | InChIKey=DIYGCMHZNWBUND-GDLZYMKVSA-N |
| Final Isomeric SMILES | O=C1N[C]2[CH][CH][CH][C]3CCC[C@]1(CCCCC[NH]4CCC(=CC4)C5=C6C=CC=C[C]6NC5)[C]23 |
| SMILES | O=C1N[C]2[C]3[C]([CH][CH][CH]2)CCC[C@@]13CCCCC[NH]1CCC(=CC1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1355.718715 |
| Thermal correction to Energy | 0.666857 |
| Thermal correction to Enthalpy | 0.667801 |
| Thermal correction to Gibbs energy | 0.577783 |
