GENERAL INFO

Title: 000002155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 S 1
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: -623.893644559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 -1.0316 -0.0001 1.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1846 -43.8972 -46.3881 1.2998 0.0017 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -623.893658959 Eh
Zero-point correction 0.070007 Eh
Thermal correction to Energy 0.075715 Eh
Thermal correction to Enthalpy 0.076659 Eh
Thermal correction to Gibbs Free Energy 0.040818 Eh
Sum of electronic and zero-point Energies -623.823652 Eh
Sum of electronic and thermal Energies -623.817944 Eh
Sum of electronic and thermal Enthalpies -623.817000 Eh
Sum of electronic and thermal Free Energies -623.852840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5600 -1.1547 -0.0001 1.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4970 -44.2587 -46.3881 2.0405 0.0009 0.0005

Report data Creative Commons License
This HTML file Creative Commons License