GENERAL INFO

Title: 000097664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62538
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: -695.154569397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3143 -0.2379 0.0359 0.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5382 -55.8346 -48.8971 -6.3907 1.0587 0.9343

JOB |

Energies

Energy Value Units
SCF Done: -695.154572478 Eh
Zero-point correction 0.073354 Eh
Thermal correction to Energy 0.080216 Eh
Thermal correction to Enthalpy 0.081160 Eh
Thermal correction to Gibbs Free Energy 0.041484 Eh
Sum of electronic and zero-point Energies -695.081218 Eh
Sum of electronic and thermal Energies -695.074357 Eh
Sum of electronic and thermal Enthalpies -695.073413 Eh
Sum of electronic and thermal Free Energies -695.113089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 -0.2516 -0.0015 0.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8328 -55.5108 -48.7760 -7.3209 0.0042 -0.0060

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