GENERAL INFO

Title: 000130676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -732.001651519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6333 -1.5167 1.1668 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7454 -57.5215 -53.4906 10.7652 4.2869 1.4126

JOB |

Energies

Energy Value Units
SCF Done: -732.001633243 Eh
Zero-point correction 0.054102 Eh
Thermal correction to Energy 0.061490 Eh
Thermal correction to Enthalpy 0.062434 Eh
Thermal correction to Gibbs Free Energy 0.021475 Eh
Sum of electronic and zero-point Energies -731.947531 Eh
Sum of electronic and thermal Energies -731.940144 Eh
Sum of electronic and thermal Enthalpies -731.939200 Eh
Sum of electronic and thermal Free Energies -731.980159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3510 -1.8101 1.1085 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3177 -60.5538 -53.1126 6.4438 5.7194 0.5681

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