GENERAL INFO

Title: 000104414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 5 S 2
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: -1915.28441440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6318 1.0686 6.9714 7.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8814 -184.3783 -157.6832 -0.4404 12.7416 18.1190

JOB |

Energies

Energy Value Units
SCF Done: -1915.28445888 Eh
Zero-point correction 0.283243 Eh
Thermal correction to Energy 0.308432 Eh
Thermal correction to Enthalpy 0.309376 Eh
Thermal correction to Gibbs Free Energy 0.225193 Eh
Sum of electronic and zero-point Energies -1915.001216 Eh
Sum of electronic and thermal Energies -1914.976027 Eh
Sum of electronic and thermal Enthalpies -1914.975083 Eh
Sum of electronic and thermal Free Energies -1915.059266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7145 -1.9542 -6.7563 7.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2820 -180.5215 -160.4997 -0.0399 -12.8094 19.1119

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