GENERAL INFO

Title: 000152818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -679.183439312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4898 -1.9009 -0.0006 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8679 -53.7364 -50.6799 3.5025 -0.0003 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -679.183441391 Eh
Zero-point correction 0.086463 Eh
Thermal correction to Energy 0.093274 Eh
Thermal correction to Enthalpy 0.094218 Eh
Thermal correction to Gibbs Free Energy 0.055397 Eh
Sum of electronic and zero-point Energies -679.096978 Eh
Sum of electronic and thermal Energies -679.090167 Eh
Sum of electronic and thermal Enthalpies -679.089223 Eh
Sum of electronic and thermal Free Energies -679.128045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1352 2.7159 0.0019 5.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2666 -55.7955 -50.6804 1.4646 -0.0004 0.0031

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