GENERAL INFO

Title: 000193619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 2 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: -873.442497985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3797 -1.0689 1.1108 4.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1238 -67.0303 -70.2359 3.4383 -1.7906 1.3599

JOB |

Energies

Energy Value Units
SCF Done: -873.442492183 Eh
Zero-point correction 0.126420 Eh
Thermal correction to Energy 0.136778 Eh
Thermal correction to Enthalpy 0.137722 Eh
Thermal correction to Gibbs Free Energy 0.088640 Eh
Sum of electronic and zero-point Energies -873.316072 Eh
Sum of electronic and thermal Energies -873.305714 Eh
Sum of electronic and thermal Enthalpies -873.304770 Eh
Sum of electronic and thermal Free Energies -873.353852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2821 1.4821 -1.0134 4.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1631 -67.3753 -69.3100 -2.2288 0.0427 1.6303

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