GENERAL INFO

Title: 000033470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -717.217361564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4536 1.5751 0.1270 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4102 -55.8680 -54.4157 4.6913 0.5149 0.3723

JOB |

Energies

Energy Value Units
SCF Done: -717.217370005 Eh
Zero-point correction 0.090969 Eh
Thermal correction to Energy 0.098555 Eh
Thermal correction to Enthalpy 0.099500 Eh
Thermal correction to Gibbs Free Energy 0.058210 Eh
Sum of electronic and zero-point Energies -717.126401 Eh
Sum of electronic and thermal Energies -717.118815 Eh
Sum of electronic and thermal Enthalpies -717.117870 Eh
Sum of electronic and thermal Free Energies -717.159160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3870 1.6392 0.0035 2.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8131 -55.1610 -54.4682 4.4498 0.0119 -0.0010

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