GENERAL INFO

Title: 000134652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -663.142386645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 -1.8304 0.0005 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5344 -45.7652 -52.3291 -4.8289 -0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -663.142389637 Eh
Zero-point correction 0.097975 Eh
Thermal correction to Energy 0.105168 Eh
Thermal correction to Enthalpy 0.106112 Eh
Thermal correction to Gibbs Free Energy 0.065622 Eh
Sum of electronic and zero-point Energies -663.044415 Eh
Sum of electronic and thermal Energies -663.037222 Eh
Sum of electronic and thermal Enthalpies -663.036277 Eh
Sum of electronic and thermal Free Energies -663.076768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7076 -1.8697 0.0005 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5473 -45.7182 -52.3290 -5.7032 -0.0008 0.0007

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