| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN4CCC(C(=O)NCc3c[nH]c(C(\C)=c1/c(=O)[nH]c2ccc(NC(N)=O)cc12)c3)CC4 |
| Molar mass | 442.26924 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96935 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.614329 |
| InChI | InChI=1/C23H34N6O3/c1-13(20-17-10-16(27-23(24)32)3-4-18(17)28-22(20)31)19-9-14(11-25-19)12-26-21(30)15-5-7-29(2)8-6-15/h9,11,15-18,25H,3-8,10,12H2,1-2H3,(H,26,30)(H,28,31)(H3,24,27,32)/b20-13-/t16-,17-,18-/m1/s1/f/h26-28H,24H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1441.488172 |
| Input SMILES | CN1CCC(CC1)C(=O)NCc1c[nH]c(c1)/C(=C/1\C(=O)Nc2c1cc(cc2)NC(=O)N)/C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H34N6O3/c1-13(20-17-10-16(27-23(24)32)3-4-18(17)28-22(20)31)19-9-14(11-25-19)12-26-21(30)15-5-7-29(2)8-6-15/h9,11,15-18,25H,3-8,10,12H2,1-2H3,(H,26,30)(H,28,31)(H3,24,27,32)/b20-13-/t16-,17-,18-/m1/s1 |
| Total Energy | -1441.459171 |
| Entropy | 3.195673D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.458226 |
| Standard InChI Key | InChIKey=RMDOENJXUVRFIM-WIAZNNGOSA-N |
| Final Isomeric SMILES | CN1CCC(CC1)C(=O)NC[C]2[CH]N[C]([CH]2)\C(C)=C/3[C@@H]4C[C@@H](CC[C@H]4NC3=O)NC(N)=O |
| SMILES | CN1CCC(CC1)C(=O)NC[C]1[CH][NH][C]([CH]1)/C(=C/1\C(=O)N[C@H]2[C@H]1C[C@@H](CC2)NC(=O)N)/C |
| Gibbs energy | -1441.553505 |
| Thermal correction to Energy | 0.64333 |
| Thermal correction to Enthalpy | 0.644274 |
| Thermal correction to Gibbs energy | 0.548996 |
