GENERAL INFO

Title: 000292487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO2S
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: -835.292200565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2588 0.0168 -4.4419 4.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3031 -64.4650 -66.8780 -0.0618 11.6703 0.0310

JOB |

Energies

Energy Value Units
SCF Done: -835.292205834 Eh
Zero-point correction 0.120680 Eh
Thermal correction to Energy 0.130808 Eh
Thermal correction to Enthalpy 0.131753 Eh
Thermal correction to Gibbs Free Energy 0.084614 Eh
Sum of electronic and zero-point Energies -835.171525 Eh
Sum of electronic and thermal Energies -835.161397 Eh
Sum of electronic and thermal Enthalpies -835.160453 Eh
Sum of electronic and thermal Free Energies -835.207592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1658 -0.0022 4.4673 4.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0989 -64.4648 -67.4223 -0.0042 10.5417 -0.0036

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