GENERAL INFO

Title: 000110153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 4 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: -1103.34324560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1051 3.0362 -4.3229 8.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7923 -82.4508 -109.8865 15.2098 -1.9016 -6.7325

JOB |

Energies

Energy Value Units
SCF Done: -1103.34322540 Eh
Zero-point correction 0.213399 Eh
Thermal correction to Energy 0.229813 Eh
Thermal correction to Enthalpy 0.230757 Eh
Thermal correction to Gibbs Free Energy 0.169447 Eh
Sum of electronic and zero-point Energies -1103.129826 Eh
Sum of electronic and thermal Energies -1103.113412 Eh
Sum of electronic and thermal Enthalpies -1103.112468 Eh
Sum of electronic and thermal Free Energies -1103.173778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6020 2.2278 -3.9549 8.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2742 -79.2950 -109.3101 13.0150 -0.4453 -7.6275

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