GENERAL INFO

Title: 000111321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1270.70686956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8500 -5.1709 -1.0991 5.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9011 -113.1808 -112.5366 11.8352 -3.2475 5.5133

JOB |

Energies

Energy Value Units
SCF Done: -1270.70682608 Eh
Zero-point correction 0.216847 Eh
Thermal correction to Energy 0.235369 Eh
Thermal correction to Enthalpy 0.236313 Eh
Thermal correction to Gibbs Free Energy 0.167500 Eh
Sum of electronic and zero-point Energies -1270.489979 Eh
Sum of electronic and thermal Energies -1270.471457 Eh
Sum of electronic and thermal Enthalpies -1270.470513 Eh
Sum of electronic and thermal Free Energies -1270.539326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1355 5.1256 1.0531 5.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6902 -109.9641 -112.2265 -11.2237 3.5291 5.3908

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