GENERAL INFO

Title: 000135514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 1 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: -817.932445595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0213 -2.3538 -1.4503 3.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7632 -71.5576 -66.8848 -12.1927 -2.7592 1.0836

JOB |

Energies

Energy Value Units
SCF Done: -817.932431672 Eh
Zero-point correction 0.179270 Eh
Thermal correction to Energy 0.190462 Eh
Thermal correction to Enthalpy 0.191406 Eh
Thermal correction to Gibbs Free Energy 0.141879 Eh
Sum of electronic and zero-point Energies -817.753162 Eh
Sum of electronic and thermal Energies -817.741969 Eh
Sum of electronic and thermal Enthalpies -817.741025 Eh
Sum of electronic and thermal Free Energies -817.790553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2423 2.2678 1.2480 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0696 -70.7346 -66.4186 12.5771 1.4770 2.0623

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