GENERAL INFO

Title: 000245184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4S
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: -1140.29899298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7291 -1.3077 -1.9369 8.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8332 -91.3442 -105.4124 7.7471 13.0740 -1.1068

JOB |

Energies

Energy Value Units
SCF Done: -1140.29893570 Eh
Zero-point correction 0.197877 Eh
Thermal correction to Energy 0.214003 Eh
Thermal correction to Enthalpy 0.214947 Eh
Thermal correction to Gibbs Free Energy 0.151488 Eh
Sum of electronic and zero-point Energies -1140.101059 Eh
Sum of electronic and thermal Energies -1140.084933 Eh
Sum of electronic and thermal Enthalpies -1140.083988 Eh
Sum of electronic and thermal Free Energies -1140.147447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8518 -1.8404 0.4247 8.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0321 -97.2312 -97.0433 14.8358 3.1220 -5.1123

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