GENERAL INFO

Title: 000111103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88652
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: -718.387192803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1959 -1.8537 -0.5883 5.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1197 -49.1381 -55.8001 4.9755 -6.2301 0.6925

JOB |

Energies

Energy Value Units
SCF Done: -718.387217222 Eh
Zero-point correction 0.110652 Eh
Thermal correction to Energy 0.120756 Eh
Thermal correction to Enthalpy 0.121700 Eh
Thermal correction to Gibbs Free Energy 0.074434 Eh
Sum of electronic and zero-point Energies -718.276565 Eh
Sum of electronic and thermal Energies -718.266461 Eh
Sum of electronic and thermal Enthalpies -718.265517 Eh
Sum of electronic and thermal Free Energies -718.312784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3990 -1.0357 0.7473 5.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3088 -48.7420 -55.5541 -5.1332 -5.8137 -1.5544

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