GENERAL INFO

Title: 000286913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.68039920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7928 -2.5233 3.1429 4.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7482 -131.0675 -141.5128 -11.9787 1.1754 -1.2422

JOB |

Energies

Energy Value Units
SCF Done: -1368.68039664 Eh
Zero-point correction 0.243771 Eh
Thermal correction to Energy 0.264284 Eh
Thermal correction to Enthalpy 0.265228 Eh
Thermal correction to Gibbs Free Energy 0.191606 Eh
Sum of electronic and zero-point Energies -1368.436625 Eh
Sum of electronic and thermal Energies -1368.416113 Eh
Sum of electronic and thermal Enthalpies -1368.415169 Eh
Sum of electronic and thermal Free Energies -1368.488790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4616 -2.4182 -3.3874 4.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8008 -130.1068 -140.4073 14.3468 4.9132 2.6919

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