GENERAL INFO

Title: 000189081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -664.350235811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5650 -0.3075 0.3010 0.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0612 -53.0394 -52.0203 -0.9155 -0.3354 -1.0125

JOB |

Energies

Energy Value Units
SCF Done: -664.350190636 Eh
Zero-point correction 0.121662 Eh
Thermal correction to Energy 0.129110 Eh
Thermal correction to Enthalpy 0.130054 Eh
Thermal correction to Gibbs Free Energy 0.089948 Eh
Sum of electronic and zero-point Energies -664.228529 Eh
Sum of electronic and thermal Energies -664.221081 Eh
Sum of electronic and thermal Enthalpies -664.220136 Eh
Sum of electronic and thermal Free Energies -664.260242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5319 -0.3365 0.3293 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0011 -53.4062 -51.8009 0.7273 -0.1712 -0.8476

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