GENERAL INFO

Title: 000010455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 1 S 2
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: -1121.36244773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 0.4296 -4.7084 4.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3086 -69.7636 -70.1633 -14.3822 -3.2037 -1.1869

JOB |

Energies

Energy Value Units
SCF Done: -1121.36246076 Eh
Zero-point correction 0.134370 Eh
Thermal correction to Energy 0.146167 Eh
Thermal correction to Enthalpy 0.147112 Eh
Thermal correction to Gibbs Free Energy 0.093618 Eh
Sum of electronic and zero-point Energies -1121.228091 Eh
Sum of electronic and thermal Energies -1121.216293 Eh
Sum of electronic and thermal Enthalpies -1121.215349 Eh
Sum of electronic and thermal Free Energies -1121.268843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2317 2.3628 -3.9132 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8637 -58.2557 -72.5962 -2.3680 -8.2175 2.1405

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