GENERAL INFO

Title: 000141989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72944
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: -718.387098116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3375 2.3709 0.2371 4.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6606 -52.7863 -56.4200 -11.1579 0.4545 -0.3790

JOB |

Energies

Energy Value Units
SCF Done: -718.387096895 Eh
Zero-point correction 0.112550 Eh
Thermal correction to Energy 0.121255 Eh
Thermal correction to Enthalpy 0.122199 Eh
Thermal correction to Gibbs Free Energy 0.078272 Eh
Sum of electronic and zero-point Energies -718.274547 Eh
Sum of electronic and thermal Energies -718.265842 Eh
Sum of electronic and thermal Enthalpies -718.264898 Eh
Sum of electronic and thermal Free Energies -718.308825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2955 2.4576 0.0022 4.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9846 -54.1617 -56.4615 12.7849 -0.0064 0.0021

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