GENERAL INFO

Title: 000169110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 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: -722.251343251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0244 2.1868 -1.5361 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5320 -59.0777 -55.9015 -4.3580 3.5469 3.6058

JOB |

Energies

Energy Value Units
SCF Done: -722.251358591 Eh
Zero-point correction 0.112525 Eh
Thermal correction to Energy 0.121113 Eh
Thermal correction to Enthalpy 0.122057 Eh
Thermal correction to Gibbs Free Energy 0.077830 Eh
Sum of electronic and zero-point Energies -722.138834 Eh
Sum of electronic and thermal Energies -722.130245 Eh
Sum of electronic and thermal Enthalpies -722.129301 Eh
Sum of electronic and thermal Free Energies -722.173529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6068 3.0766 0.1548 4.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9460 -60.8689 -53.6265 3.0862 0.1611 -0.2947

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