GENERAL INFO

Title: 000153007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98452
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: -722.214268559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 0.6984 3.5401 4.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4337 -53.9790 -53.3151 2.4372 -4.4758 2.1370

JOB |

Energies

Energy Value Units
SCF Done: -722.214258991 Eh
Zero-point correction 0.112126 Eh
Thermal correction to Energy 0.120954 Eh
Thermal correction to Enthalpy 0.121899 Eh
Thermal correction to Gibbs Free Energy 0.077541 Eh
Sum of electronic and zero-point Energies -722.102133 Eh
Sum of electronic and thermal Energies -722.093305 Eh
Sum of electronic and thermal Enthalpies -722.092360 Eh
Sum of electronic and thermal Free Energies -722.136718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2951 -0.4351 3.8108 4.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9839 -54.3416 -53.4824 3.0908 6.9884 -3.0412

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