GENERAL INFO

Title: 000284470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5NO4S
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: -908.179981354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7820 -6.1966 0.9532 7.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1075 -68.9580 -69.2248 4.8465 9.1705 -2.4931

JOB |

Energies

Energy Value Units
SCF Done: -908.179987769 Eh
Zero-point correction 0.093735 Eh
Thermal correction to Energy 0.103037 Eh
Thermal correction to Enthalpy 0.103981 Eh
Thermal correction to Gibbs Free Energy 0.058549 Eh
Sum of electronic and zero-point Energies -908.086253 Eh
Sum of electronic and thermal Energies -908.076951 Eh
Sum of electronic and thermal Enthalpies -908.076006 Eh
Sum of electronic and thermal Free Energies -908.121439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 6.5927 -1.1588 7.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5527 -66.0984 -67.7697 -5.0864 -9.1996 -1.0316

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