GENERAL INFO

Title: 000019108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1690.13412128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 5.3776 -0.4131 5.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4273 -156.9237 -143.8885 -5.9029 -1.1723 2.0487

JOB |

Energies

Energy Value Units
SCF Done: -1690.13415072 Eh
Zero-point correction 0.285966 Eh
Thermal correction to Energy 0.308499 Eh
Thermal correction to Enthalpy 0.309443 Eh
Thermal correction to Gibbs Free Energy 0.231617 Eh
Sum of electronic and zero-point Energies -1689.848184 Eh
Sum of electronic and thermal Energies -1689.825652 Eh
Sum of electronic and thermal Enthalpies -1689.824708 Eh
Sum of electronic and thermal Free Energies -1689.902533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 5.1748 -1.6032 5.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3778 -152.9532 -142.9912 7.2514 -8.5314 1.3403

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