GENERAL INFO

Title: 000060582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45469
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: -1270.67237759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8450 -3.0771 -1.5000 5.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4362 -113.4238 -117.8362 -2.1786 -26.3597 -5.3013

JOB |

Energies

Energy Value Units
SCF Done: -1270.67237647 Eh
Zero-point correction 0.216758 Eh
Thermal correction to Energy 0.235787 Eh
Thermal correction to Enthalpy 0.236731 Eh
Thermal correction to Gibbs Free Energy 0.166054 Eh
Sum of electronic and zero-point Energies -1270.455618 Eh
Sum of electronic and thermal Energies -1270.436590 Eh
Sum of electronic and thermal Enthalpies -1270.435646 Eh
Sum of electronic and thermal Free Energies -1270.506322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8586 3.0810 1.4562 5.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3862 -113.2351 -117.8780 1.4876 26.2334 -5.3965

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