GENERAL INFO

Title: 000144086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -757.652082734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1307 2.0227 0.6294 5.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9252 -68.2974 -62.0029 7.4926 -1.2716 1.0248

JOB |

Energies

Energy Value Units
SCF Done: -757.652104331 Eh
Zero-point correction 0.141376 Eh
Thermal correction to Energy 0.151521 Eh
Thermal correction to Enthalpy 0.152465 Eh
Thermal correction to Gibbs Free Energy 0.105724 Eh
Sum of electronic and zero-point Energies -757.510729 Eh
Sum of electronic and thermal Energies -757.500583 Eh
Sum of electronic and thermal Enthalpies -757.499639 Eh
Sum of electronic and thermal Free Energies -757.546380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5440 -0.1695 0.2127 5.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1904 -60.3773 -62.3692 9.6503 -1.6028 1.2236

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