GENERAL INFO

Title: 000026444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -718.413721375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8882 -3.4315 -0.9164 3.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8574 -59.6710 -56.8151 -5.2311 -3.3208 -0.6309

JOB |

Energies

Energy Value Units
SCF Done: -718.413685098 Eh
Zero-point correction 0.113135 Eh
Thermal correction to Energy 0.121806 Eh
Thermal correction to Enthalpy 0.122751 Eh
Thermal correction to Gibbs Free Energy 0.079401 Eh
Sum of electronic and zero-point Energies -718.300550 Eh
Sum of electronic and thermal Energies -718.291879 Eh
Sum of electronic and thermal Enthalpies -718.290934 Eh
Sum of electronic and thermal Free Energies -718.334284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9420 -3.5363 -0.1066 3.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7264 -61.5195 -56.6842 5.3969 -1.9100 -0.5264

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