GENERAL INFO

Title: 000098096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62148
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: -949.851847377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6758 1.7562 -1.4997 2.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3441 -78.9926 -78.8213 -0.0341 4.7517 -1.5190

JOB |

Energies

Energy Value Units
SCF Done: -949.851829703 Eh
Zero-point correction 0.155572 Eh
Thermal correction to Energy 0.167621 Eh
Thermal correction to Enthalpy 0.168565 Eh
Thermal correction to Gibbs Free Energy 0.116338 Eh
Sum of electronic and zero-point Energies -949.696258 Eh
Sum of electronic and thermal Energies -949.684208 Eh
Sum of electronic and thermal Enthalpies -949.683264 Eh
Sum of electronic and thermal Free Energies -949.735491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7654 -2.1723 0.6976 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4980 -78.5383 -80.5718 -3.1171 -1.2397 -0.8905

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