GENERAL INFO

Title: 000122760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 N 4 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: -695.194681129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.7144 -0.0004 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6298 -51.2279 -51.8276 -0.0015 -0.0037 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -695.194681129 Eh
Zero-point correction 0.073299 Eh
Thermal correction to Energy 0.081141 Eh
Thermal correction to Enthalpy 0.082086 Eh
Thermal correction to Gibbs Free Energy 0.040961 Eh
Sum of electronic and zero-point Energies -695.121382 Eh
Sum of electronic and thermal Energies -695.113540 Eh
Sum of electronic and thermal Enthalpies -695.112595 Eh
Sum of electronic and thermal Free Energies -695.153720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7144 -0.0007 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6298 -53.3233 -51.8276 0.0001 -0.0014 -0.0017

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