GENERAL INFO

Title: 000154700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1459.62962626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6440 0.0039 -2.1887 3.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8484 -130.5973 -152.1836 13.1656 -12.7675 9.4834

JOB |

Energies

Energy Value Units
SCF Done: -1459.62960044 Eh
Zero-point correction 0.222492 Eh
Thermal correction to Energy 0.242488 Eh
Thermal correction to Enthalpy 0.243432 Eh
Thermal correction to Gibbs Free Energy 0.171214 Eh
Sum of electronic and zero-point Energies -1459.407108 Eh
Sum of electronic and thermal Energies -1459.387113 Eh
Sum of electronic and thermal Enthalpies -1459.386169 Eh
Sum of electronic and thermal Free Energies -1459.458386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7222 0.5781 -2.0084 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1534 -140.2833 -143.9407 13.8970 -5.8181 14.4283

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