GENERAL INFO

Title: 000101456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 S 2
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: -1077.15165118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0864 5.0062 0.0010 5.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4565 -62.0482 -64.4714 -1.5688 -0.0016 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1077.15163894 Eh
Zero-point correction 0.086382 Eh
Thermal correction to Energy 0.095404 Eh
Thermal correction to Enthalpy 0.096348 Eh
Thermal correction to Gibbs Free Energy 0.051519 Eh
Sum of electronic and zero-point Energies -1077.065257 Eh
Sum of electronic and thermal Energies -1077.056235 Eh
Sum of electronic and thermal Enthalpies -1077.055291 Eh
Sum of electronic and thermal Free Energies -1077.100120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6773 5.2360 -0.0003 5.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4954 -60.0952 -64.4716 -3.4993 -0.0004 -0.0011

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