| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(CCC[NH2+]C1)COc2ccc(cn2)c3nc(no3)Cc4ccc(cc4)OC |
| Molar mass | 395.20832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71166 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.510531 |
| InChI | InChI=1/C22H27N4O3/c1-22(10-3-11-23-14-22)15-28-20-9-6-17(13-24-20)21-25-19(26-29-21)12-16-4-7-18(27-2)8-5-16/h4-9,13H,3,10-12,14-15,23H2,1-2H3/t22-/m1/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1290.465483 |
| Input SMILES | COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)OC[C@]1(C)CCC[NH2+]C1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C22H27N4O3/c1-22(10-3-11-23-14-22)15-28-20-9-6-17(13-24-20)21-25-19(26-29-21)12-16-4-7-18(27-2)8-5-16/h4-9,13H,3,10-12,14-15,23H2,1-2H3/t22-/m1/s1 |
| Total Energy | -1290.441052 |
| Entropy | 2.840852D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1290.440108 |
| Standard InChI Key | InChIKey=UCLGUBHQTSJBNH-JOCHJYFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CC2=NO[C]([N]2)[C]3[CH][CH][C]([N][CH]3)OC[C@]4(C)CCC[NH2]C4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C[C]1=NO[C]([N]1)[C]1[CH][CH][C]([N][CH]1)OC[C@]1(C)CCC[NH2]C1 |
| Gibbs energy | -1290.524808 |
| Thermal correction to Energy | 0.534962 |
| Thermal correction to Enthalpy | 0.535907 |
| Thermal correction to Gibbs energy | 0.451207 |
