GENERAL INFO

Title: 000111320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 5 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: -1231.45089045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4755 4.6444 1.0049 4.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0026 -111.6301 -105.3089 20.9742 -10.6392 -0.4419

JOB |

Energies

Energy Value Units
SCF Done: -1231.45089687 Eh
Zero-point correction 0.189816 Eh
Thermal correction to Energy 0.206755 Eh
Thermal correction to Enthalpy 0.207700 Eh
Thermal correction to Gibbs Free Energy 0.142475 Eh
Sum of electronic and zero-point Energies -1231.261081 Eh
Sum of electronic and thermal Energies -1231.244141 Eh
Sum of electronic and thermal Enthalpies -1231.243197 Eh
Sum of electronic and thermal Free Energies -1231.308421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8408 4.5129 -1.3172 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4584 -106.8536 -104.7308 -22.0040 -8.9163 1.7101

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