GENERAL INFO

Title: 000142109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76630
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: -718.387162559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3389 2.4378 0.2171 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7635 -58.5309 -56.5364 -7.3266 -0.4991 -0.4643

JOB |

Energies

Energy Value Units
SCF Done: -718.387163329 Eh
Zero-point correction 0.112160 Eh
Thermal correction to Energy 0.120284 Eh
Thermal correction to Enthalpy 0.121228 Eh
Thermal correction to Gibbs Free Energy 0.078187 Eh
Sum of electronic and zero-point Energies -718.275004 Eh
Sum of electronic and thermal Energies -718.266879 Eh
Sum of electronic and thermal Enthalpies -718.265935 Eh
Sum of electronic and thermal Free Energies -718.308976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2488 -2.5299 0.0250 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9124 -58.7353 -56.4739 8.4844 0.0077 0.0139

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