GENERAL INFO

Title: 000096724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64053
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: -949.697274377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3210 0.1824 -0.1776 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7479 -83.2447 -80.0883 6.7202 -7.9094 -4.7298

JOB |

Energies

Energy Value Units
SCF Done: -949.697263417 Eh
Zero-point correction 0.152512 Eh
Thermal correction to Energy 0.164366 Eh
Thermal correction to Enthalpy 0.165310 Eh
Thermal correction to Gibbs Free Energy 0.113152 Eh
Sum of electronic and zero-point Energies -949.544752 Eh
Sum of electronic and thermal Energies -949.532898 Eh
Sum of electronic and thermal Enthalpies -949.531954 Eh
Sum of electronic and thermal Free Energies -949.584112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3096 0.4311 -0.0278 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5654 -77.3675 -86.6401 9.8852 -0.2818 -0.0962

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