GENERAL INFO

Title: 000076502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 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: -949.682399484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3226 -4.2380 2.7794 7.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6610 -76.0237 -77.6214 -1.3804 13.5719 2.9322

JOB |

Energies

Energy Value Units
SCF Done: -949.682389216 Eh
Zero-point correction 0.152193 Eh
Thermal correction to Energy 0.165027 Eh
Thermal correction to Enthalpy 0.165972 Eh
Thermal correction to Gibbs Free Energy 0.112582 Eh
Sum of electronic and zero-point Energies -949.530196 Eh
Sum of electronic and thermal Energies -949.517362 Eh
Sum of electronic and thermal Enthalpies -949.516418 Eh
Sum of electronic and thermal Free Energies -949.569807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1069 -4.1570 3.2643 7.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5542 -75.6755 -78.9022 0.4125 13.0045 3.2265

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